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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 08:56:57 UTC
Update Date2019-11-12 17:20:44 UTC
HMDB IDHMDB0126648
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid
Description2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3,4,5-tetrahydroxybenzoic acid. It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans.
Structure
Data?1563875145
Synonyms
ValueSource
2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetateGenerator
Chemical FormulaC9H9NO7
Average Molecular Weight243.171
Monoisotopic Molecular Weight243.037901634
IUPAC Name2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid
Traditional Name{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CN=C(O)C1=CC(O)=C(O)C(O)=C1O
InChI Identifier
InChI=1S/C9H9NO7/c11-4-1-3(6(14)8(16)7(4)15)9(17)10-2-5(12)13/h1,11,14-16H,2H2,(H,10,17)(H,12,13)
InChI KeyCEGXMLMKPLWUDD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ubiquinols. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methylbenzene-1,4-diol moiety to which an isoprenyl group is attached at ring position 2(or 6).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentUbiquinols
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Ubiquinol skeleton
  • Alpha-amino acid or derivatives
  • 5-unsubstituted pyrrogallol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.31ALOGPS
logP0.78ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)0.41ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area150.81 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.56 m³·mol⁻¹ChemAxon
Polarizability21.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (6 TMS) - 70eV, Positivesplash10-03di-2000029000-a205c4252a0926f68ee4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01b9-1910000000-d50fe2eb7d4b2fd0ec85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2390000000-d50fee685f0358dd844cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-062d-6930000000-0895af61a712dc425baaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0mc0-9500000000-53677ba82d585a404f24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0290000000-131fa39a31b868ca04b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dm-3940000000-d3f35e58bdd7f4f84c51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9400000000-320de38d93ef7d29017fSpectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131833031
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.